2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid

C19H27FN2O3 — CID 72887091

IUPAC2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid
SMILESCOc1ccc(F)cc1C(C(=O)O)N1CCCN(C2CCCC2)CC1
InChIInChI=1S/C19H27FN2O3/c1-25-17-8-7-14(20)13-16(17)18(19(23)24)22-10-4-9-21(11-12-22)15-5-2-3-6-15/h7-8,13,15,18H,2-6,9-12H2,1H3,(H,23,24)
InChIKeyZYURAJWUDHATLC-UHFFFAOYSA-N
MW350.43 g/mol
LogP2.91
Rot. Bonds5

About 2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid

2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid (PubChem CID 72887091) has the molecular formula C19H27FN2O3 and a molecular weight of 350.43 g/mol. Its IUPAC name is 2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid
PubChem CID72887091
Molecular FormulaC19H27FN2O3
Molecular Weight350.43 g/mol
Exact Mass350.20
IUPAC Name2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid
SMILESCOc1ccc(F)cc1C(C(=O)O)N1CCCN(C2CCCC2)CC1
InChIInChI=1S/C19H27FN2O3/c1-25-17-8-7-14(20)13-16(17)18(19(23)24)22-10-4-9-21(11-12-22)15-5-2-3-6-15/h7-8,13,15,18H,2-6,9-12H2,1H3,(H,23,24)
InChIKeyZYURAJWUDHATLC-UHFFFAOYSA-N
XLogP2.91
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid?
The IUPAC name of 2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid (CID 72887091) is 2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid.
What is the SMILES notation for 2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid?
The canonical SMILES for 2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid is COc1ccc(F)cc1C(C(=O)O)N1CCCN(C2CCCC2)CC1.
What is the InChIKey of 2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid?
The InChIKey is ZYURAJWUDHATLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O3/c1-25-17-8-7-14(20)13-16(17)18(19(23)24)22-10-4-9-21(11-12-22)15-5-2-3-6-15/h7-8,13,15,18H,2-6,9-12H2,1H3,(H,23,24).
What are the key properties of 2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid?
2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid has a molecular weight of 350.43 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid is sourced from PubChem (CID 72887091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).